4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H20N2O7 — CID 126073943

IUPAC4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C(=O)O)cc4)c3)C2=O)cc1
InChIInChI=1S/C26H20N2O7/c1-34-20-11-9-19(10-12-20)28-24(30)22(23(29)27-26(28)33)14-17-3-2-4-21(13-17)35-15-16-5-7-18(8-6-16)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)/b22-14-
InChIKeyFIGCCZGPFOHKJV-HMAPJEAMSA-N
MW472.45 g/mol
LogP3.64
Rot. Bonds7

About 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126073943) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126073943
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C(=O)O)cc4)c3)C2=O)cc1
InChIInChI=1S/C26H20N2O7/c1-34-20-11-9-19(10-12-20)28-24(30)22(23(29)27-26(28)33)14-17-3-2-4-21(13-17)35-15-16-5-7-18(8-6-16)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)/b22-14-
InChIKeyFIGCCZGPFOHKJV-HMAPJEAMSA-N
XLogP3.64
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-methoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1337883
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
methyl 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
N-(4-methoxyphenyl)-2-[3-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126389633
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
4-[[2-iodo-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126081390
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360111

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126073943) is 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C(=O)O)cc4)c3)C2=O)cc1.
What is the InChIKey of 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is FIGCCZGPFOHKJV-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-34-20-11-9-19(10-12-20)28-24(30)22(23(29)27-26(28)33)14-17-3-2-4-21(13-17)35-15-16-5-7-18(8-6-16)25(31)32/h2-14H,15H2,1H3,(H,31,32)(H,27,29,33)/b22-14-.
What are the key properties of 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 472.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126073943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).